摘要
采用量子化学中的从头计算（ａｂｉｎｉｔｉｏ）方法，在ＨＦ／３－２１Ｇ和ＨＦ／６－３１Ｇ＊水平上分别计算研究了亚甲二醇二硝酸酯（ＭＧＤＮ）的旋转构象和电子结构，计算所得ＭＧＤＮ绕Ｃ—Ｏ键旋转的能垒较低（约６ｋＪ／ｍｏｌ），其平面构象的能量最高．能量最低的构象（亦即最稳定构型或平衡几何构型）的２个酯基均绕Ｃ—Ｏ键旋转７７．４°．不同构型的电荷分布差异较小．
The rotational conformations and electronic structures of Methylene Glycol Dinitrate (MGDN) are investigated using ab initio method at HF/3-21G and HF/6-31G levels. The rotational barrier around C-O bonds for MGDN is rather low (about 6 kJ/mol) according to ab initio calculations. The planar conformation with all heavy atoms in one plane has the highest energy among various conformations. Two ester groups in the conformation with the lowest energy ( i.e ., the stablest conformer or the equilibrium geometry) of MGDN are twisted around C-O bonds both by 77.4°. The charge distributions of the various conformations are a little different.
出处
《东南大学学报（自然科学版）》
EI
CAS
CSCD
1997年第3期77-80,共4页
Journal of Southeast University：Natural Science Edition
基金
国防科技预研行业基金
关键词
电子结构
从头计算法
硝酸酯
MGDN
conformation
electronic structure
ab initio calculation
methylene glycol dinitrate
